N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide

C20H21ClF4N4O3 — CID 146458114

IUPACN-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NN1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H21ClF4N4O3/c21-16-3-2-15(9-17(16)22)32-12-14(30)11-28-5-7-29(8-6-28)27-19(31)18-4-1-13(10-26-18)20(23,24)25/h1-4,9-10,14,30H,5-8,11-12H2,(H,27,31)
InChIKeyNWQIVMURICOIAF-UHFFFAOYSA-N
MW476.86 g/mol
LogP2.60
Rot. Bonds7

About N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 146458114) has the molecular formula C20H21ClF4N4O3 and a molecular weight of 476.86 g/mol. Its IUPAC name is N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID146458114
Molecular FormulaC20H21ClF4N4O3
Molecular Weight476.86 g/mol
Exact Mass476.12
IUPAC NameN-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NN1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H21ClF4N4O3/c21-16-3-2-15(9-17(16)22)32-12-14(30)11-28-5-7-29(8-6-28)27-19(31)18-4-1-13(10-26-18)20(23,24)25/h1-4,9-10,14,30H,5-8,11-12H2,(H,27,31)
InChIKeyNWQIVMURICOIAF-UHFFFAOYSA-N
XLogP2.60
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.86
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide
CID 146457744
6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide
CID 146457746
6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide
CID 146457792
N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 146458113
6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide
CID 146458161
N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-cyanopyridine-2-carboxamide
CID 146457967
N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 146458071
2-{[4-(4-Chlorophenoxy)-1-piperidinyl]carbonyl}-3,5-difluoropyridine
CID 67168134
N-[[2-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-pyridinyl]methyl]-4-fluorobenzamide
CID 67168973
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 132091573
(Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide
CID 144993238
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 145398838

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 146458114) is N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide is O=C(NN1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is NWQIVMURICOIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF4N4O3/c21-16-3-2-15(9-17(16)22)32-12-14(30)11-28-5-7-29(8-6-28)27-19(31)18-4-1-13(10-26-18)20(23,24)25/h1-4,9-10,14,30H,5-8,11-12H2,(H,27,31).
What are the key properties of N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 476.86 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 146458114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).